1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase ID: 370501
• Molecular Formular: C28H31FN2O4
• Molecular Mass: 478.5551432
• Monoisotopic Mass: 478.2267857
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C28H31FN2O4/c1-35-24-14-5-4-12-22(24)23-13-7-15-30(23)25(32)17-28(19-8-6-9-20(29)16-19)18-26(33)31(27(28)34)21-10-2-3-11-21/h4-6,8-9,12,14,16,21,23H,2-3,7,10-11,13,15,17-18H2,1H3
• InChIKey: KAVNDWRBHLPJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• Synonyms: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.57482
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7575157
• LogD (pH = 7.4): 3.7575157
• Log P: 3.7575157
• Molar Refractivity: 129.1472 cm^3
• Polarizability: 50.039032 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -6.13
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5